3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine

C31H40N8 — CID 166898318

IUPAC3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine
SMILESC=C(c1cnn(C)c1)N1CCC(Nc2cccc3c(NCC(C)CN4CCc5ccccc5C4)n[nH]c23)CC1
InChIInChI=1S/C31H40N8/c1-22(19-38-14-11-24-7-4-5-8-25(24)21-38)17-32-31-28-9-6-10-29(30(28)35-36-31)34-27-12-15-39(16-13-27)23(2)26-18-33-37(3)20-26/h4-10,18,20,22,27,34H,2,11-17,19,21H2,1,3H3,(H2,32,35,36)
InChIKeyQNOGWTNKTLQWFE-UHFFFAOYSA-N
MW524.72 g/mol
LogP4.95
Rot. Bonds9

About 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine

3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine (PubChem CID 166898318) has the molecular formula C31H40N8 and a molecular weight of 524.72 g/mol. Its IUPAC name is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine.

Molecular Properties

Compound Name3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine
PubChem CID166898318
Molecular FormulaC31H40N8
Molecular Weight524.72 g/mol
Exact Mass524.34
IUPAC Name3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine
SMILESC=C(c1cnn(C)c1)N1CCC(Nc2cccc3c(NCC(C)CN4CCc5ccccc5C4)n[nH]c23)CC1
InChIInChI=1S/C31H40N8/c1-22(19-38-14-11-24-7-4-5-8-25(24)21-38)17-32-31-28-9-6-10-29(30(28)35-36-31)34-27-12-15-39(16-13-27)23(2)26-18-33-37(3)20-26/h4-10,18,20,22,27,34H,2,11-17,19,21H2,1,3H3,(H2,32,35,36)
InChIKeyQNOGWTNKTLQWFE-UHFFFAOYSA-N
XLogP4.95
TPSA77.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine?
The IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine (CID 166898318) is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine.
What is the SMILES notation for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine?
The canonical SMILES for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine is C=C(c1cnn(C)c1)N1CCC(Nc2cccc3c(NCC(C)CN4CCc5ccccc5C4)n[nH]c23)CC1.
What is the InChIKey of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine?
The InChIKey is QNOGWTNKTLQWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8/c1-22(19-38-14-11-24-7-4-5-8-25(24)21-38)17-32-31-28-9-6-10-29(30(28)35-36-31)34-27-12-15-39(16-13-27)23(2)26-18-33-37(3)20-26/h4-10,18,20,22,27,34H,2,11-17,19,21H2,1,3H3,(H2,32,35,36).
What are the key properties of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine?
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine has a molecular weight of 524.72 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-7-N-[1-[1-(1-methylpyrazol-4-yl)ethenyl]piperidin-4-yl]-1H-indazole-3,7-diamine is sourced from PubChem (CID 166898318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).